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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 30-Jun-2020 | i351104 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -177.00200662; eV | |||
![]() | 30-Jun-2020 | i351103 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -177.61563830; eV | |||
![]() | 6-Aug-2020 | /freq/intermediates/Ru/I fcc | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -298.24775030; eV | |||
![]() | 6-Aug-2020 | /freq/intermediates/Ru/I hcp | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -298.22772495; eV | |||
![]() | 6-Aug-2020 | /freq/intermediates/Rh/CCl hcp | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -238.43307449; eV | |||
![]() | 6-Aug-2020 | /freq/intermediates/Rh/CCl top | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -236.54278239; eV | |||
![]() | 6-Aug-2020 | /freq/intermediates/Rh/CCl fcc | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -238.41878732; eV | |||
![]() | 6-Aug-2020 | /freq/intermediates/Rh/CF hcp | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -240.02159835; eV | |||
![]() | 6-Aug-2020 | /freq/intermediates/Rh/CF fcc | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -240.05852944; eV | |||
![]() | 23-Feb-2021 | naked_SAC_C2H4-H-Hsc | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -1946.57093916; eV |
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Subject
- 10526 Heterogeneous catalysis
- 8877 Transition metals
- 8599 Adsorption
- 6838 Transition states
- 4163 Electrochemical CO₂ reduction
- 3464 Carbon
- 3031 Pyridinic
- 3031 Pyrrolic
- 3021 Graphene
- 3021 Single Atom Catalyst
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Date issued
- 1 2025